Related papers: WannierTools: An open-source software package for …
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…
Nanomaterials stacked on-demand, such as rotationally assembled two-dimensional (2D) van der Waals (vdW) layered compounds, provides a versatile platform for quantum simulation and the exploration of exotic electronic phases. Currently,…
Van der Waals (vdW) materials enable nonlinear-optical engineering with unprecedented resolution: their strong second-order susceptibilities ($\chi^{(2)}$) and twist-tunable interlayer symmetry allow the effective nonlinearity to be shaped…
We introduce QuiverTools, a new software package, available in both a SageMath and Julia version, to study quivers and their moduli spaces of representations. Its key features are the computation of general subdimension vectors, leading to…
Spatial control of topology is highly desirable for realizing tunable quantum functionalities in materials. Moir\'e superlattices formed by twisting van der Waals heterostructures provide a natural platform for spatially modulated…
Topologically nontrivial two-dimensional materials hold great promise for next-generation optoelectronic applications. However, measuring the Hall or spin-Hall response is often a challenge and practically limited to the ground state. An…
Twisted bilayer systems host a wealth of emergent phenomena, such as flat-band superconductivity, ferromagnetism, and ferroelectricity, arising from moir\'e superlattices and unconventional interlayer coupling. Despite their central role,…
The electronic structure of solids can routinely be calculated by standard methods like density functional theory. However, in complicated situations like interfaces, grain boundaries or contact geometries one needs to resort to more…
The Weyl particle is the massless fermionic cousin of the photon. While no fundamental Weyl particles have been identified, they arise in condensed matter and meta-material systems, where their spinor nature imposes topological constraints…
We provide a methodology to understand materials with complex bonding patterns, and apply it to the example of heteroanionic and lone pair materials. We build a tight-binding model based on Wannier functions fitted on density functional…
Following the intense studies on topological insulators, significant efforts have recently been devoted to the search for gapless topological systems. These materials not only broaden the topological classification of matter but also…
The knowledge of the local electronic structure of heterogeneous solid materials is crucial for understanding their electronic, magnetic, transport, optical, and other properties. VASP, one of the mostly used packages for density-functional…
The Materials Project crystal structure database has been searched for materials possessing layered motifs in their crystal structures using a topology-scaling algorithm. The algorithm identifies and measures the sizes of bonded atomic…
Summary: With the rapid development of long-read sequencing technologies, the era of individual complete genomes is approaching. We have developed wgatools, a cross-platform, ultrafast toolkit that supports a range of whole genome alignment…
The exotic internal structure of polar topologies in multi-ferroic materials offers a rich landscape for materials science research. As the spatial scale of these entities are often sub-atomic in nature, aberration corrected transmission…
Genarris is an open-source Python package for generating random molecular crystal structures with physical constraints for seeding crystal structure prediction algorithms and training machine learning models. Here we present a new version…
We introduce a new software package, DarkMatters, which has been designed to facilitate the calculation of all aspects of indirect dark matter detection of WIMPs in astrophysical settings. Two primary features of this code are the…
The increased computational and experimental interest in perovskite systems comprising novel phases and reduced dimensionality has greatly expanded the search space for this class of materials. In similar fields, unified frameworks exist…
Twistronics has received much attention as a new method to manipulate the properties of 2D van der Waals structures by introducing moir\'e patterns through a relative rotation between two layers. Here we begin a theoretical exploration of…
Assembling atomic layers of van der Waals materials (vdW) combines the physics of two materials, offering opportunities for novel functional devices. Realization of this has been possible because of advancements in nanofabrication processes…